LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt

units		lj
#atom_style	charge
processors      * 1 1

lattice		fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region		box block 0 10 0 10 0 10
create_box	3 box
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
  2 by 1 by 1 MPI processor grid
create_atoms	1 box
Created 4000 atoms
  Time spent = 0.000510931 secs
mass		* 1.0

region		long block 3 6 0 10 0 10
set             region long type 2
  1400 settings made for type
#set type 1:2    charge 0.0

velocity	all create 1.0 87287

pair_style	lj/long/coul/long long off 2.5
pair_coeff	* * 1.0 1.0 2.5
pair_coeff      * 2 1.0 1.0 5.0

kspace_style    pppm/disp 1.0e-4
kspace_modify   gewald/disp 0.1

neighbor	0.3 bin
neigh_modify	every 2 delay 4 check yes

group		fast type 1
2600 atoms in group fast
group		slow type 2
1400 atoms in group slow
fix		0 all balance 20 1.0 shift x 5 1.0                 weight group 2 fast 1.0 slow 2.0 weight time 0.66

fix		1 all nve

#dump		id all atom 50 dump.melt

#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	2 pad 3

#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	3 pad 3

thermo		50
run		500
PPPMDisp initialization ...
  Dispersion G vector (1/distance) = 0.1
  Dispersion grid = 2 2 2
  Dispersion stencil order = 5
  Dispersion estimated absolute RMS force accuracy = 1.01251
  Dispersion estimated absolute real space RMS force accuracy = 1.01251
  Dispersion estimated absolute kspace RMS force accuracy = 7.29446e-07
  Disperion estimated relative force accuracy = 1.01251
  using double precision FFTs
  3d grid and FFT values/proc dispersion = 294 4
Neighbor list info ...
  update every 2 steps, delay 4 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/long/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.846 | 5.014 | 5.182 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0            1    52.148338            0    53.647963     94.09503    4738.2137 
      50    17.747599    42.836975            0    69.451719    143.44398    4738.2137 
     100    9.0390947     49.78615            0    63.341402    117.79296    4738.2137 
     150    13.456072    47.810527            0    67.989589    140.52068    4738.2137 
     200    11.358932    52.542448            0    69.576586    142.87196    4738.2137 
     250    13.204593    48.601437            0    68.403375    134.97484    4738.2137 
     300    12.061996    50.642194            0    68.730665    133.27077    4738.2137 
     350    14.107163    50.201375            0    71.356829    143.54662    4738.2137 
     400    12.053939    50.221116            0    68.297504    132.01999    4738.2137 
     450    13.523963    50.829687            0     71.11056     143.8183    4738.2137 
     500    13.135822    50.150114            0    69.848921    137.26364    4738.2137 
Loop time of 6.95261 on 2 procs for 500 steps with 4000 atoms

Performance: 31067.471 tau/day, 71.915 timesteps/s
99.5% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.8521     | 3.0997     | 3.3472     |  14.1 | 44.58
Kspace  | 1.1859     | 1.303      | 1.4202     |  10.3 | 18.74
Neigh   | 2.2324     | 2.387      | 2.5417     |  10.0 | 34.33
Comm    | 0.1003     | 0.12513    | 0.14996    |   7.0 |  1.80
Output  | 0.00033641 | 0.00036693 | 0.00039744 |   0.0 |  0.01
Modify  | 0.026408   | 0.02737    | 0.028331   |   0.6 |  0.39
Other   |            | 0.009989   |            |       |  0.14

Nlocal:    2000 ave 2316 max 1684 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:    9543.5 ave 9675 max 9412 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:    254445 ave 276022 max 232868 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 508890
Ave neighs/atom = 127.222
Neighbor list builds = 124
Dangerous builds = 97
Total wall time: 0:00:06
